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2000

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10847

Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3

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http://dx.doi.org/10.1103/PhysRevB.61.54

Abstract

A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant (J) together with a strong dependence of J with the Cu-O-Cu angle. The calculation of the J values for a distorted model indicates a larger degree of dimerization than those reported previously.

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Teoria del funcional de densitat, Materials magnètics

Subject (English)

Density functional theory, Magnetic materials

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Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Química Inorgànica i Orgànica)

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RUIZ SABÍN, Eliseo, et al. Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3. Physical Review B. 2000. Vol. 61, num. 1, pags. 54-57. ISSN 0163-1829. [consulted: 13 of June of 2026]. Available at: https://hdl.handle.net/2445/10847

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